1-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]-2-pyridin-3-yloxyethanol

C23H26N8O3 — CID 142981790

IUPAC1-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]-2-pyridin-3-yloxyethanol
SMILESCc1cccc(Nc2nc3nc(NC(O)COc4cccnc4)nc(N4CCOCC4)c3[nH]2)c1
InChIInChI=1S/C23H26N8O3/c1-15-4-2-5-16(12-15)25-22-27-19-20(28-22)29-23(30-21(19)31-8-10-33-11-9-31)26-18(32)14-34-17-6-3-7-24-13-17/h2-7,12-13,18,32H,8-11,14H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyOVNHWKMHJALMJF-UHFFFAOYSA-N
MW462.51 g/mol
LogP2.45
Rot. Bonds8

About 1-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]-2-pyridin-3-yloxyethanol

1-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]-2-pyridin-3-yloxyethanol (PubChem CID 142981790) has the molecular formula C23H26N8O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 1-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]-2-pyridin-3-yloxyethanol.

Molecular Properties

Compound Name1-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]-2-pyridin-3-yloxyethanol
PubChem CID142981790
Molecular FormulaC23H26N8O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name1-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]-2-pyridin-3-yloxyethanol
SMILESCc1cccc(Nc2nc3nc(NC(O)COc4cccnc4)nc(N4CCOCC4)c3[nH]2)c1
InChIInChI=1S/C23H26N8O3/c1-15-4-2-5-16(12-15)25-22-27-19-20(28-22)29-23(30-21(19)31-8-10-33-11-9-31)26-18(32)14-34-17-6-3-7-24-13-17/h2-7,12-13,18,32H,8-11,14H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyOVNHWKMHJALMJF-UHFFFAOYSA-N
XLogP2.45
TPSA133.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]-2-pyridin-3-yloxyethanol?
The IUPAC name of 1-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]-2-pyridin-3-yloxyethanol (CID 142981790) is 1-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]-2-pyridin-3-yloxyethanol.
What is the SMILES notation for 1-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]-2-pyridin-3-yloxyethanol?
The canonical SMILES for 1-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]-2-pyridin-3-yloxyethanol is Cc1cccc(Nc2nc3nc(NC(O)COc4cccnc4)nc(N4CCOCC4)c3[nH]2)c1.
What is the InChIKey of 1-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]-2-pyridin-3-yloxyethanol?
The InChIKey is OVNHWKMHJALMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O3/c1-15-4-2-5-16(12-15)25-22-27-19-20(28-22)29-23(30-21(19)31-8-10-33-11-9-31)26-18(32)14-34-17-6-3-7-24-13-17/h2-7,12-13,18,32H,8-11,14H2,1H3,(H3,25,26,27,28,29,30).
What are the key properties of 1-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]-2-pyridin-3-yloxyethanol?
1-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]-2-pyridin-3-yloxyethanol has a molecular weight of 462.51 g/mol, XLogP of 2.45, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-(3-methylanilino)-6-morpholin-4-yl-7H-purin-2-yl]amino]-2-pyridin-3-yloxyethanol is sourced from PubChem (CID 142981790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).